[3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate

C25H21Cl2F3N4O3S — CID 87748237

IUPAC[3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
SMILESNC1=NC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)(C2(Cl)C=CC=C(c3cccc(Cl)c3)C2)C2=NCCCN12
InChIInChI=1S/C25H21Cl2F3N4O3S/c26-19-8-1-5-16(13-19)17-6-3-10-23(27,15-17)24(21-32-11-4-12-34(21)22(31)33-24)18-7-2-9-20(14-18)37-38(35,36)25(28,29)30/h1-3,5-10,13-14H,4,11-12,15H2,(H2,31,33)
InChIKeyCGORTPWHBNNJRA-UHFFFAOYSA-N
MW585.44 g/mol
LogP5.22
Rot. Bonds5

About [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate

[3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate (PubChem CID 87748237) has the molecular formula C25H21Cl2F3N4O3S and a molecular weight of 585.44 g/mol. Its IUPAC name is [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
PubChem CID87748237
Molecular FormulaC25H21Cl2F3N4O3S
Molecular Weight585.44 g/mol
Exact Mass584.07
IUPAC Name[3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate
SMILESNC1=NC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)(C2(Cl)C=CC=C(c3cccc(Cl)c3)C2)C2=NCCCN12
InChIInChI=1S/C25H21Cl2F3N4O3S/c26-19-8-1-5-16(13-19)17-6-3-10-23(27,15-17)24(21-32-11-4-12-34(21)22(31)33-24)18-7-2-9-20(14-18)37-38(35,36)25(28,29)30/h1-3,5-10,13-14H,4,11-12,15H2,(H2,31,33)
InChIKeyCGORTPWHBNNJRA-UHFFFAOYSA-N
XLogP5.22
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate (CID 87748237) is [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate is NC1=NC(c2cccc(OS(=O)(=O)C(F)(F)F)c2)(C2(Cl)C=CC=C(c3cccc(Cl)c3)C2)C2=NCCCN12.
What is the InChIKey of [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is CGORTPWHBNNJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O3S/c26-19-8-1-5-16(13-19)17-6-3-10-23(27,15-17)24(21-32-11-4-12-34(21)22(31)33-24)18-7-2-9-20(14-18)37-38(35,36)25(28,29)30/h1-3,5-10,13-14H,4,11-12,15H2,(H2,31,33).
What are the key properties of [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate?
[3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 585.44 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-8-[1-chloro-5-(3-chlorophenyl)cyclohexa-2,4-dien-1-yl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87748237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).